chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate

C34H29ClN2O7 — CID 142954833

IUPACchloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate
SMILESO=C(OCC(O)(c1ccccc1)c1ccccc1)C(=O)C1C(C(=O)OCl)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H29ClN2O7/c35-44-31(39)29-28(36(21-24-13-5-1-6-14-24)33(41)37(29)22-25-15-7-2-8-16-25)30(38)32(40)43-23-34(42,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29,42H,21-23H2
InChIKeyYOZXQDAAMJMLNL-UHFFFAOYSA-N
MW613.07 g/mol
LogP4.61
Rot. Bonds11

About chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate

chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate (PubChem CID 142954833) has the molecular formula C34H29ClN2O7 and a molecular weight of 613.07 g/mol. Its IUPAC name is chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namechloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate
PubChem CID142954833
Molecular FormulaC34H29ClN2O7
Molecular Weight613.07 g/mol
Exact Mass612.17
IUPAC Namechloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate
SMILESO=C(OCC(O)(c1ccccc1)c1ccccc1)C(=O)C1C(C(=O)OCl)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H29ClN2O7/c35-44-31(39)29-28(36(21-24-13-5-1-6-14-24)33(41)37(29)22-25-15-7-2-8-16-25)30(38)32(40)43-23-34(42,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29,42H,21-23H2
InChIKeyYOZXQDAAMJMLNL-UHFFFAOYSA-N
XLogP4.61
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate with MolForge

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Related Compounds

(4S,5R)-1,3-dibenzyl-2-oxo-5-prop-2-ynoxycarbonylimidazolidine-4-carboxylic acid
CID 25034106
1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 87775753
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
(4S,5R)-1,3-dibenzyl-5-[(2S)-1-hydroxy-1,1-bis[4-(4-methoxyphenyl)phenyl]propan-2-yl]oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 164522875
(4S,5S)-4-N,5-N,1,3-tetrabenzyl-2-oxoimidazolidine-4,5-dicarboxamide
CID 98456274
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
propan-2-yl (4R,5S)-3-benzyl-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylate
CID 139935300

Frequently Asked Questions

What is the IUPAC name of chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate (CID 142954833) is chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate is O=C(OCC(O)(c1ccccc1)c1ccccc1)C(=O)C1C(C(=O)OCl)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate?
The InChIKey is YOZXQDAAMJMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O7/c35-44-31(39)29-28(36(21-24-13-5-1-6-14-24)33(41)37(29)22-25-15-7-2-8-16-25)30(38)32(40)43-23-34(42,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-29,42H,21-23H2.
What are the key properties of chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate?
chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate has a molecular weight of 613.07 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 1,3-dibenzyl-5-[2-(2-hydroxy-2,2-diphenylethoxy)-2-oxoacetyl]-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 142954833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).